2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol

C26H25FN2OS — CID 66919584

IUPAC2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)CC(C)(O)c1csc2ccccc12
InChIInChI=1S/C26H25FN2OS/c1-17-12-23-18(14-28-29(23)20-10-8-19(27)9-11-20)13-25(17,2)16-26(3,30)22-15-31-24-7-5-4-6-21(22)24/h4-12,14-15,30H,13,16H2,1-3H3
InChIKeyNKNMUTVVOOMIGU-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.49
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol

2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol (PubChem CID 66919584) has the molecular formula C26H25FN2OS and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol
PubChem CID66919584
Molecular FormulaC26H25FN2OS
Molecular Weight432.56 g/mol
Exact Mass432.17
IUPAC Name2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)CC(C)(O)c1csc2ccccc12
InChIInChI=1S/C26H25FN2OS/c1-17-12-23-18(14-28-29(23)20-10-8-19(27)9-11-20)13-25(17,2)16-26(3,30)22-15-31-24-7-5-4-6-21(22)24/h4-12,14-15,30H,13,16H2,1-3H3
InChIKeyNKNMUTVVOOMIGU-UHFFFAOYSA-N
XLogP6.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-1-(thiophen-3-yl)ethan-1-ol
CID 10386752
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10475742
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10048339
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10317646
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10407417
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10410448
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10478638
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648197
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648198
Cyclopenta[f]indazole, 15
CID 23648199
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 23648200
(R)-(5-Chloro-thiophen-2-yl)-[(4aR,5S)-1-(4-fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-methanol
CID 9980041

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol (CID 66919584) is 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol is CC1=Cc2c(cnn2-c2ccc(F)cc2)CC1(C)CC(C)(O)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol?
The InChIKey is NKNMUTVVOOMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2OS/c1-17-12-23-18(14-28-29(23)20-10-8-19(27)9-11-20)13-25(17,2)16-26(3,30)22-15-31-24-7-5-4-6-21(22)24/h4-12,14-15,30H,13,16H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol?
2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol has a molecular weight of 432.56 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]propan-2-ol is sourced from PubChem (CID 66919584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).